|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for C3H4N2 (4H-Imidazole)
1A' CS
1910171554
InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2 INChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N
HSEh1PBE/STO-3G
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
N1 |
-1.2540 |
0.3574 |
0.0000 |
|
1.1751 |
-0.5653 |
0.0000 |
C2 |
0.0000 |
1.1607 |
0.0000 |
|
-0.1972 |
-1.1438 |
0.0000 |
N3 |
1.1610 |
0.5324 |
0.0000 |
|
-1.2346 |
-0.3274 |
0.0000 |
C4 |
0.7482 |
-0.9287 |
0.0000 |
|
-0.5795 |
1.0423 |
0.0000 |
C5 |
-0.7750 |
-0.8761 |
0.0000 |
|
0.9126 |
0.7316 |
0.0000 |
H6 |
-0.0807 |
2.2583 |
0.0000 |
|
-0.3042 |
-2.2391 |
0.0000 |
H7 |
1.1611 |
-1.4313 |
0.8954 |
|
-0.9010 |
1.6078 |
0.8954 |
H8 |
1.1611 |
-1.4313 |
-0.8954 |
|
-0.9010 |
1.6078 |
-0.8954 |
H9 |
-1.4293 |
-1.7598 |
0.0000 |
|
1.7075 |
1.4913 |
0.0000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
N3 |
C4 |
C5 |
H6 |
H7 |
H8 |
H9 |
N1 |
|
1.4893 |
2.4214 |
2.3797 |
1.3232 |
2.2338 |
3.1359 |
3.1359 |
2.1244 |
C2 |
1.4893 |
|
1.3201 |
2.2193 |
2.1793 |
1.1005 |
2.9780 |
2.9780 |
3.2515 |
N3 |
2.4214 |
1.3201 |
|
1.5183 |
2.3942 |
2.1261 |
2.1582 |
2.1582 |
3.4589 |
C4 |
2.3797 |
2.2193 |
1.5183 |
|
1.5241 |
3.2930 |
1.1067 |
1.1067 |
2.3307 |
C5 |
1.3232 |
2.1793 |
2.3942 |
1.5241 |
| 3.2103 |
2.2042 |
2.2042 |
1.0995 |
H6 |
2.2338 |
1.1005 |
2.1261 |
3.2930 |
3.2103 |
| 3.9946 |
3.9946 |
4.2383 |
H7 |
3.1359 |
2.9780 |
2.1582 |
1.1067 |
2.2042 |
3.9946 |
| 1.7909 |
2.7604 |
H8 |
3.1359 |
2.9780 |
2.1582 |
1.1067 |
2.2042 |
3.9946 |
1.7909 |
| 2.7604 |
H9 |
2.1244 |
3.2515 |
3.4589 |
2.3307 |
1.0995 |
4.2383 |
2.7604 |
2.7604 |
|
Maximum atom distance is 4.2383Å
between atoms H6 and H9.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
N3 |
118.937 |
|
N1 |
C5 |
C4 |
113.201 |
C2 |
N1 |
C5 |
101.421 |
|
C2 |
N3 |
C4 |
102.642 |
N3 |
C4 |
C5 |
103.799 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
H6 |
118.438 |
|
N1 |
C5 |
H9 |
122.262 |
N3 |
C2 |
H6 |
122.625 |
|
N3 |
C4 |
H7 |
109.607 |
N3 |
C4 |
H8 |
109.607 |
|
C4 |
C5 |
H9 |
124.536 |
C5 |
C4 |
H7 |
112.862 |
|
C5 |
C4 |
H8 |
112.862 |
H7 |
C4 |
H8 |
108.013 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.